N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide

C29H37N7O2S — CID 66587334

About N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide

N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide (PubChem CID 66587334) has the molecular formula C29H37N7O2S and a molecular weight of 547.73 g/mol. Its IUPAC name is N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide
• PubChem CID: 66587334
• Molecular Formula: C29H37N7O2S
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide
• SMILES: CSCCCN1CCN(C(=O)NCc2ccc(C(=O)N3Cc4cn[nH]c4N(C)c4ccccc43)cc2C)CC1
• InChI: InChI=1S/C29H37N7O2S/c1-21-17-22(9-10-23(21)18-30-29(38)35-14-12-34(13-15-35)11-6-16-39-3)28(37)36-20-24-19-31-32-27(24)33(2)25-7-4-5-8-26(25)36/h4-5,7-10,17,19H,6,11-16,18,20H2,1-3H3,(H,30,38)(H,31,32)
• InChIKey: OVNBETFXIAIONZ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 87.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide?

The IUPAC name of N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide (CID 66587334) is N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide?

The canonical SMILES for N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide is CSCCCN1CCN(C(=O)NCc2ccc(C(=O)N3Cc4cn[nH]c4N(C)c4ccccc43)cc2C)CC1.

What is the InChIKey of N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide?

The InChIKey is OVNBETFXIAIONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2S/c1-21-17-22(9-10-23(21)18-30-29(38)35-14-12-34(13-15-35)11-6-16-39-3)28(37)36-20-24-19-31-32-27(24)33(2)25-7-4-5-8-26(25)36/h4-5,7-10,17,19H,6,11-16,18,20H2,1-3H3,(H,30,38)(H,31,32).

What are the key properties of N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide?

N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide has a molecular weight of 547.73 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide is sourced from PubChem (CID 66587334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).